Journal of Inclusion Phenomena and Macrocyclic Chemistry最新文献_第3页

Chiral amide-bonded hydroxyquinoline-substituted porphyrin fluorescent probes “off–on–off” pH sensing properties 手性酰胺键合羟基喹啉取代卟啉荧光探针的“off-on-off”pH传感特性

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-11-08 DOI: 10.1007/s10847-022-01168-9

Syed Najeeb-Uz-Zaman Haider, Tingting Gu, Rongping Tang, Weihua Zhu, Xu Liang

引用次数: 0

Synthesis of axially silicon phthalocyanine substituted with bis- (3,4-dimethoxyphenethoxy) groups, DFT and molecular docking studies 轴向酞菁硅取代双-(3,4-二甲氧基苯乙氧基)的合成、DFT及分子对接研究

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-10-28 DOI: 10.1007/s10847-022-01164-z

Derya Gungordu Solgun, Aslihan Aycan Tanriverdi, Umit Yildiko, Mehmet Salih Ağirtaş

{"title":"Synthesis of axially silicon phthalocyanine substituted with bis- (3,4-dimethoxyphenethoxy) groups, DFT and molecular docking studies","authors":"Derya Gungordu Solgun, Aslihan Aycan Tanriverdi, Umit Yildiko, Mehmet Salih Ağirtaş","doi":"10.1007/s10847-022-01164-z","DOIUrl":"10.1007/s10847-022-01164-z","url":null,"abstract":"Axially bis-substituted silicon phthalocyanine was synthesized from the reaction of 2-(3,4-dimethoxy phenyl) ethanol and SiPcCl2. The structure of the compound was justified by FT-IR, 1 H NMR, 13 C NMR, UV-Vis, and mass spectra. The conglomeration action of the phthalocyanine compound was determined by UV-visible spectra at different concentrations and in different solvents. Some parameters of this axial silicon phthalocyanine compound were investigated by computational chemistry. Structural optimization of axial silicon phthalocyanine substituted with compound, HOMO-LUMO energies and MEP maps was performed by density functional theory (DFT) studies. In addition, a chemical bond analysis of the molecule was performed with quantum theory atom in molecules (QTAIM). Finally, a molecular docking study was applied to this new phthalocyanine molecule in its binding mechanism.Axially bis-substituted silicon phthalocyanine was synthesized by the newly designed reaction. The structure was characterized. Some parameters of this axial silicon phthalocyanine compound were investigated and analyzes were made with DFT studies and QTAIM. Finally, molecular docking work was applied.","PeriodicalId":54324,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 11-12","pages":"851 - 860"},"PeriodicalIF":2.3,"publicationDate":"2022-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10847-022-01164-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5102152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Correction: Inclusion of organic molecule guests by sulfinyl bridged bis‑salicylic acid‑type open‑chain host with flexible change of crystal structure 修正:有机分子客体被亚砜酰桥接双水杨酸型开链主体包裹，晶体结构变化灵活

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-10-20 DOI: 10.1007/s10847-022-01170-1

Naoya Morohashi, Takanori Shimazaki, Yuki Akahira, Tetsutaro Hattori

引用次数: 0

Study on the recognition of psoralen and psoralen@cucurbit[8]uril fluorescent probe for Fe3+ ions 补骨脂素及psoralen@cucurbit[8]荧光探针对Fe3+离子的识别研究

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-10-19 DOI: 10.1007/s10847-022-01169-8

Xuanxun Wang, Guangyan Luo, Lin Zhang, Jun Zheng, Xiaoyue Li, Zhu Tao, Qianjun Zhang

{"title":"Study on the recognition of psoralen and psoralen@cucurbit[8]uril fluorescent probe for Fe3+ ions","authors":"Xuanxun Wang, Guangyan Luo, Lin Zhang, Jun Zheng, Xiaoyue Li, Zhu Tao, Qianjun Zhang","doi":"10.1007/s10847-022-01169-8","DOIUrl":"10.1007/s10847-022-01169-8","url":null,"abstract":"<div>The interaction between psoralen (PSA) and cucurbit[8]uril (Q[8]) was studied by UV spectroscopy, fluorescence spectroscopy, infrared spectroscopy, 1H NMR and X-ray crystal diffraction. The results showed that PSA and Q[8] can form a 2:1 host–guest inclusion complex with a binding constant of 1.83 × 106 M−2. PSA and PSA2@Q[8] can be used as fluorescent probes to selectively recognize Fe3+. The recognition mechanism is due to the coordination effect of Fe3+, the electron transfer in PSA and PSA2@Q[8] reduces fluorescence intensity and leads to fluorescence quenching. The fluorescence intensity of PSA and PSA2@Q[8] showed a good linear correlation with the concentration of Fe3+ at 3.0 × 10–5–2.4 × 10–4 M and 6.0 × 10–6–4.2 × 10–5 M, and the limit of detection was 1.06 × 10–7 M and 1.05 × 10–8 M, respectively, which can quantitatively detect trace Fe3+ in aqueous solution.</div>","PeriodicalId":54324,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 11-12","pages":"893 - 903"},"PeriodicalIF":2.3,"publicationDate":"2022-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10847-022-01169-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4769221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, molecular docking and antiproliferative activity of upper rim modified azo calix[4]arene derivatives 上缘修饰偶氮杯[4]芳烃衍生物的合成、分子对接及抗增殖活性研究

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-10-18 DOI: 10.1007/s10847-022-01167-w

Yousaf Ali, Nagla Mustafa Eltayeb, Salizawati Muhamad Salhimi, Muhammad Taher, Shafida Abd Hamid

{"title":"Synthesis, molecular docking and antiproliferative activity of upper rim modified azo calix[4]arene derivatives","authors":"Yousaf Ali, Nagla Mustafa Eltayeb, Salizawati Muhamad Salhimi, Muhammad Taher, Shafida Abd Hamid","doi":"10.1007/s10847-022-01167-w","DOIUrl":"10.1007/s10847-022-01167-w","url":null,"abstract":"<div>Azo derivatives of calixarenes are mostly reported for the extraction of transition metal ions and as switchable receptors or sensors for Na+ and K+ ions to mimic the biological Na+/K+ ion pump. Only a few reports describe the drug-like potential of azo calixarenes. The current work is an attempt to explore the anticancer potential of three upper rims modified azo derivatives of calix[4]arene. Sulfaguanidine (SGC), sulfanilamide (SCM), and 4-amino-2-methylbenzoic acid (COX) groups were linked with calix[4]arene via azo linkage and their antiproliferative effect was evaluated against breast (MCF7 and MDA-MB-231), colon (HCT-116), and lung (A549) cancer cell lines using MTT assay. SGC showed antiproliferative effect on MCF7 and MDA-MB-231 breast cancer cells with IC50 values of 32.2 and 27.3 µM, respectively. SCM exerted an antiproliferative activity against MCF7, MDA-MB-231, and HCT-116 cells with IC50 values of 31.8, 50.1, and 28.03 µM, respectively, while COX did not show an antiproliferative effect against all the tested cell lines. The compounds were docked against Cyclin-Dependent Kinase-2 (CDK2) receptor (PDB ID 1FVT) for their possible interactions followed by in vitro analysis by MTT assay. CDK2 was selected as the target enzyme because of the structural similarities of the synthesized compounds with previously reported CDK2 potential inhibitors. The docking results supported the in vitro results for the two compounds. A proposed scheme for using the azo derivatives of calix[4]arene as prodrugs is suggested for further investigation.<h3>Graphical abstract</h3>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":54324,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 11-12","pages":"873 - 880"},"PeriodicalIF":2.3,"publicationDate":"2022-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10847-022-01167-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4734823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

NMR studies of Sugammadex formulations complexes with steroidal neuromuscular blockers drugs Rocuronium and Vecuronium Sugammadex与甾体神经肌肉阻滞剂罗库溴铵和维库溴铵配合物的核磁共振研究

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-10-06 DOI: 10.1007/s10847-022-01162-1

Marcus Paulo Alves dos Santos, Priscila Goes Camargo, Felipe Oliveira, Carlos Rezende

{"title":"NMR studies of Sugammadex formulations complexes with steroidal neuromuscular blockers drugs Rocuronium and Vecuronium","authors":"Marcus Paulo Alves dos Santos, Priscila Goes Camargo, Felipe Oliveira, Carlos Rezende","doi":"10.1007/s10847-022-01162-1","DOIUrl":"10.1007/s10847-022-01162-1","url":null,"abstract":"<div>Sugammadex a modified γ-cyclodextrin forms strong water-soluble complexes with steroid neuromuscular blockers (NMBs) such as Rocuronium and Vecuronium, creating a concentration gradient that favors the displacement of these drugs from the neuromuscular junction to the plasma, quickly reversing the neuromuscular obstruction. This work described the comparative evaluation between two formulations of Sugammadex solution from Blau Farmacêutica S/A compared to reference formulation Bridion®, by Nuclear Magnetic Resonance (NMR) 1H and DOSY techniques. The formulations were evaluated in presence of Rocuronium and Vecuronium in the stoichiometric proportions of 1:1 and 1:0.4 for both NMBs. NMR 1H spectra of the formulations Blau and Bridion® did not show significant variations of chemical shifts showing similar physicochemical parameters. Chemical shifts and diffusion coefficients of NMBs were influenced by the presence of Sugammadex when compared to NMBs formulations in the absence of any cyclodextrin, directly demonstrating the strong intermolecular interaction associated with the host molecule in a high proportion. No significant variation in the diffusion coefficients of the key components between formulations in the presence of NMBs in the equimolar 1:1 and 1:04 w/w ratios was observed. The constants Ka and KD were determined and presented 16.7 and 0.06 mM values respectively, according to literature for this system.</div>","PeriodicalId":54324,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 11-12","pages":"841 - 850"},"PeriodicalIF":2.3,"publicationDate":"2022-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4279250","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Inclusion of organic molecule guests by sulfinyl bridged bis-salicylic acid-type open-chain host with flexible change of crystal structure 巯基桥接双水杨酸型开链主体包合有机分子客体，晶体结构发生柔性变化

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-10-03 DOI: 10.1007/s10847-022-01166-x

Naoya Morohashi, Takanori Shimazaki, Yuki Akahira, Tetsutaro Hattori

{"title":"Inclusion of organic molecule guests by sulfinyl bridged bis-salicylic acid-type open-chain host with flexible change of crystal structure","authors":"Naoya Morohashi, Takanori Shimazaki, Yuki Akahira, Tetsutaro Hattori","doi":"10.1007/s10847-022-01166-x","DOIUrl":"10.1007/s10847-022-01166-x","url":null,"abstract":"<div>To develop an open-chain host that can accommodate organic molecule guests via the formation of a recognition space, such as a pseudo-cyclic structure in the solid state, we designed and synthesized host molecules 4 and 5 comprising sulfur- and sulfinyl-bridged salicylic acids. X-ray structural analysis revealed that compound 5 affords the desired pseudo-cyclic structure in the solid state by the association of two of its molecules via syn-oriented salicylic acid units, presumably owing to the dipole repulsion against its sulfinyl group. Host 5 successfully formed inclusion crystals with specific organic molecules such as chloroform and 1,1,2,2-tetrachloroethane. We observed conformational and packing structure flexibility of host 5 based on the structure of guest molecules. 5·CHCl3 and 5·[CHCl2CHCl2]3 formed columnar and sheet structures, respectively, because of the differences in their host–guest interactions and the size of guest molecules.</div>","PeriodicalId":54324,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 11-12","pages":"861 - 869"},"PeriodicalIF":2.3,"publicationDate":"2022-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4143117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cyclodextrin polymers in combination with water and deep eutectic solvent for the retention of Eucalyptus citriodora essential oil 环糊精聚合物与水和深共晶溶剂结合用于保留桉树精油

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-09-26 DOI: 10.1007/s10847-022-01161-2

Lamia Nakhle, Miriana Kfoury, Isabelle Mallard, Hélène Greige-Gerges, David Landy

{"title":"Cyclodextrin polymers in combination with water and deep eutectic solvent for the retention of Eucalyptus citriodora essential oil","authors":"Lamia Nakhle, Miriana Kfoury, Isabelle Mallard, Hélène Greige-Gerges, David Landy","doi":"10.1007/s10847-022-01161-2","DOIUrl":"10.1007/s10847-022-01161-2","url":null,"abstract":"<div>Eucalyptus citriodora is one of the most widely used essential oils (EOs) because of its various antimicrobial, antioxidant and anti-inflammatory activities. However, its limited aqueous solubility restricts its use. The aim of this study was to develop supramolecular formulations able to retain E. citriodora EO in solution. For this purpose, new cyclodextrin (CD) polymers were synthesized and characterized using gel permeation chromatography, FTIR and NMR spectroscopies. Their retention ability toward E. citriodora in non-conventional green media (deep eutectic solvent (DES):water mixture), more precisely choline chloride:urea DES:water (70:30 wt%), was evaluated and compared to the corresponding native CD [β-cyclodextrin (β-CD)] or CD derivatives [hydroxypropylated-β-cyclodextrin (HP-β-CD) and low methylated-β-cyclodextrin (CRYSMEB)] using static headspace-gas chromatography (SH-GC). All the studied formulations showed a great capacity to retain and reduce the volatility of E. citriodora. The various polymers showed divergent retention efficiencies.</div>","PeriodicalId":54324,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 11-12","pages":"831 - 840"},"PeriodicalIF":2.3,"publicationDate":"2022-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5023095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Review on β-cyclodextrin inclusion complex based chemosensors for heavy metals 基于β-环糊精包合物的重金属化学传感器研究进展

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-07-05 DOI: 10.1007/s10847-022-01153-2

K. Sivakumar, G. Parinamachivayam

引用次数: 3

Photophysical, photochemical properties of chalcone substituted Zinc(II) and Magnesium(II) metallophthalocyanines bearing thiophene units 查尔酮取代含噻吩单元的锌(II)和镁(II)金属酞菁的光物理、光化学性质

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-06-27 DOI: 10.1007/s10847-022-01152-3

Ayse Aktas Kamiloglu, Ipek Omeroglu, Halise Yalazan, Mahmut Durmus, Gonca Celik, Halit Kantekin

引用次数: 2